CAS No.145641-35-6,Benzyl (2S,3aR,7aS)-octahydroindole-2-carboxylate hydrochloride Suppliers

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Molecular Structure:
CAS No.:	145641-35-6
Name:	Benzyl (2S,3aR,7aS)-octahydroindole-2-carboxylate hydrochloride
Article Data:	3

Formula:	C₁₆H₂₁NO₂·HCl
Molecular Weight:	295.809
Synonyms:	1H-Indole-2-carboxylicacid, octahydro-, phenylmethyl ester, hydrochloride, (2S,3aR,7aS)- (9CI);1H-Indole-2-carboxylic acid, octahydro-, phenylmethyl ester, hydrochloride,[2S-(2a,3aa,7ab)]-;Benzyl (2S,3aR,7aS)-octahydro-1H-indole-2-carboxylate hydrochloride (1:1);(2S,3aR,7aS)-Octahydro-1H-indole-2-carboxylic acid phenylmethyl ester hydrochloride;
EINECS:	474-170-3
Boiling Point:	376.3 °C at 760 mmHg
Flash Point:	181.4 °C
PSA:	38.33000
LogP:	3.78130

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Specification

The 1H-Indole-2-carboxylicacid, octahydro-, phenylmethyl ester, hydrochloride (1:1), (2S,3aR,7aS)-, with the CAS registry number 145641-35-6, is also known as (2S,3aR,7aS)-Octahydro-1H-indole-2-carboxylic acid phenylmethyl ester hydrochloride. This chemical's molecular formula is C₁₆H₂₁NO₂·HCl and molecular weight is 295.81. What's more, its systematic name is benzyl (2S,3aR,7aS)-octahydro-1H-indole-2-carboxylate hydrochloride (1:1).

Physical properties of 1H-Indole-2-carboxylicacid, octahydro-, phenylmethyl ester, hydrochloride (1:1), (2S,3aR,7aS)- are: (1)ACD/LogP: 3.25; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 29.54 Å²; (7)Flash Point: 181.4 °C; (8)Enthalpy of Vaporization: 62.39 kJ/mol; (9)Boiling Point: 376.3 °C at 760 mmHg; (10)Vapour Pressure: 7.32E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C(OCc1ccccc1)[C@H]2N[C@H]3CCCC[C@@H]3C2
(2)InChI: InChI=1S/C16H21NO2.ClH/c18-16(19-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17-15;/h1-3,6-7,13-15,17H,4-5,8-11H2;1H/t13-,14+,15+;/m1./s1
(3)InChIKey: WOXVBEWLLZBVSX-DSMRVHDJSA-N